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3326-31-6

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Basic Information
CAS No.: 3326-31-6
Name: 3',6'-Dihydroxy-6-isothiocyanatospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one
Article Data: 9
Molecular Structure:
Molecular Structure of 3326-31-6 (3',6'-Dihydroxy-6-isothiocyanatospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one)
Formula: C21H11 N O5 S
Molecular Weight: 389.388
Synonyms: Fluorescein,3-isothiocyanato- (8CI)
EINECS: 248-207-7
Density: 1.54g/cm3
Boiling Point: 719.1°C at 760 mmHg
Flash Point: 388.7°C
Hazard Symbols: Xn
Risk Codes: 20/21/22-36/37/38-42/43
Safety: 26-36
PSA: 120.44000
LogP: 4.40010
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Chemistry

Molecular Structure of 3',6'-Dihydroxy-6-isothiocyanatospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one (CAS No. 3326-31-6):

Systematic Name: 3',6'-Dihydroxy-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one  
Molecular Formula: C21H11N5S
Molecular Weight: 389.38
CAS Registry Number: 3326-31-6
Index of Refraction: 1.753
Molar Refractivity: 102.82 cm3
Molar Volume: 251.5 cm3
Surface Tension: 63.4 dyne/cm
Density: 1.54 g/cm3
Flash Point: 388.7 °C
Enthalpy of Vaporization: 108.81 kJ/mol
Boiling Point: 719.1 °C at 760 mmHg
Vapour Pressure: 2.28E-21 mmHg at 25 °C
Structure Descriptors:
SMILES: S=C=N/c5cc1c(C(=O)OC13c4ccc(O)cc4Oc2cc(O)ccc23)cc5
InChI: InChI=1/C21H11NO5S/c23-12-2-5-15-18(8-12)26-19-9-13(24)3-6-16(19)21(15)17-7-11(22-10-28)1-4-14(17)20(25)27-21/h1-9,23-24H
InChIKey: GTQFZXYECNSNNC-UHFFFAOYAK
Std. InChI: InChI=1S/C21H11NO5S/c23-12-2-5-15-18(8-12)26-19-9-13(24)3-6-16(19)21(15)17-7-11(22-10-28)1-4-14(17)20(25)27-21/h1-9,23-24H
Std. InChIKey: GTQFZXYECNSNNC-UHFFFAOYSA-N

Specification

  3',6'-Dihydroxy-6-isothiocyanatospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one with cas registry number of 3326-31-6 is also called Fluorescein 6-isothiocyanate .